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Al5Au4

Alexandria ALEX

Alex-ID: agm005502698 · Space group: I4/mmm (#139)

Basic Information

Formula
Al5Au4
Alex-ID
agm005502698
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.48
ų
Cell a
6.4310
Å
Cell b
6.4310
Å
Cell c
6.4310
Å
α angle
95.75
°
β angle
95.75
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Au4
Al
5.00 · 55.6%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.2155
eV/atom
Corrected total energy
-33.7765
eV
Raw total energy
-33.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

AlAu Al2Au

Computed at

2023-03-19 11:40:31.796284

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502698).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005502698
data_agm005502698
_cell_length_a     6.43102
_cell_length_b     6.43102
_cell_length_c     6.43102
_cell_angle_alpha  95.74710
_cell_angle_beta   95.74710
_cell_angle_gamma  143.10380
_cell_volume       151.47651
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.66898 0.33102 0.00000 1.00000
  Al3 Al 0.33102 0.66898 0.00000 1.00000
  Al4 Al 0.33102 0.33102 0.66204 1.00000
  Al5 Al 0.66898 0.66898 0.33796 1.00000
  Au1 Au 0.69142 0.00000 0.69142 1.00000
  Au2 Au 0.30858 0.00000 0.30858 1.00000
  Au3 Au 0.00000 0.30858 0.30858 1.00000
  Au4 Au 0.00000 0.69142 0.69142 1.00000
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